3-(4-hydroxyphenoxy)benzoic acid

• ChemBase编号: 171121
• 分子式: C13H10O4
• 平均质量: 230.2161
• 单一同位素质量: 230.0579088
• SMILES: c1cc(cc(c1)Oc1ccc(cc1)O)C(=O)O
• Canonical SMILES: Oc1ccc(cc1)Oc1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H10O4/c14-10-4-6-11(7-5-10)17-12-3-1-2-9(8-12)13(15)16/h1-8,14H,(H,15,16)
• InChIKey: OSGCDVKVZWMYBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenoxy)benzoic acid
• IUPAC传统名: 3-(4-hydroxyphenoxy)benzoic acid
• 别名: 3-(4-Hydroxyphenoxy)benzoic Acid; 3-(4'-Hydroxy)phenoxybenzoic Acid

登记号

• CAS号: 35065-12-4
• PubChem SID: 164227031
• PubChem CID: 161852

理论计算性质

• Acid pKa: 3.8236485
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1481653
• LogD (pH = 7.4): -0.42598972
• Log P: 2.8275506
• 摩尔折射率: 61.5359 cm^3
• 极化性: 23.593723 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H951225

A metabolite of pyrethroid insecticides such as: Deltamethrin, Permethrin, Cypermethrin, Fenvalerate, Decamethrin.

参考文献

• Woollen, B., et al.: Xenobiotica, 22, 983 (1992)
• Saito, K., et al.: Toxicol. Sci., 57, 54 (1992)
• Fang, H., et al.: Chem. Res. Toxicol., 14, 280 (1992)
• Andersen, H., et al.: Toxicol. Appl. Pharmacol., 179, 1 (1992)